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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Fe3SnO8 by Materials Project

Li2Fe3SnO8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with three FeO6 octahedra, corners with three equivalent SnO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–O bond distances ranging from 1.83–1.98 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sn–O bond distances ranging from 2.09–2.16 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the third O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with three OLiFe3 tetrahedra, corners with two OLiFe3 trigonal pyramids, an edgeedge with one OLiFe2Sn tetrahedra, and edges with two OLiFe3 trigonal pyramids. In the fourth O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. In the fifth O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 tetrahedra that share corners with four OLiFe2Sn tetrahedra and corners with five OLiFe3 trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the seventh O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with three OLiFe2Sn tetrahedra, corners with two OLiFe3 trigonal pyramids, an edgeedge with one OLiFe2Sn tetrahedra, and edges with two OLiFe3 trigonal pyramids. In the eighth O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn trigonal pyramids that share corners with four OLiFe2Sn tetrahedra, a cornercorner with one OLiFe3 trigonal pyramid, edges with two OLiFe2Sn tetrahedra, and an edgeedge with one OLiFe3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3SnO8 by Materials Project

Li2Fe3SnO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are three shorter (2.01 Å) and one longer (2.15 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Sn–O bond lengths are 2.11 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Li and three equivalent Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with twelve OLiFe3 trigonal pyramids and edges with three equivalent OLiFe2Sn trigonal pyramids. In the second O site, O is bonded to one Li, two equivalent Fe, and one Sn atom to form a mixture of distorted corner and edge-sharing OLiFe2Sn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeSnO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeSnO4 by Materials Project

Li2FeSnO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SnO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.17–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–O bond distances ranging from 2.15–2.29 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.10 Å) and four longer (2.22 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (2.07 Å) and four longer (2.14 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe2+, and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing OLi3FeSn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe2+, and one Sn4+ atom to form OLi3Fe2Sn octahedra that share corners with six equivalent OLi3Fe2Sn octahedra and edges with twelve OLi3FeSn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3SnO8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe4SnO8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeSnO4 by Materials Project

LiFeSnO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.31 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is two shorter (1.88 Å) and two longer (1.98 Å) Fe–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe5Sn3O16 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeSnO4 by Materials Project

LiFeSnO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.25 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Sn4+ atom. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLiFeSn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLiFeSn2 tetrahedra.

36 MATERIALS SCIENCE↗